============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TRP 11 1.040 57.181 49.527 66.097 -99.200 -91.000 TRP6 11 1.020 56.443 47.886 67.627 -99.200 -91.000 PHE 14 1.000 58.877 49.957 60.584 -99.200 -91.000 TRP 19 1.040 58.108 42.603 63.814 -99.200 -91.000 TRP6 19 1.020 57.822 44.915 64.228 -99.200 -91.000 PHE 28 1.000 62.031 46.256 62.438 -99.200 -91.000 TYR 33 0.840 66.439 41.619 54.404 -99.200 -91.000 TYR 36 0.840 71.093 48.476 46.038 -99.200 -91.000 PHE 42 1.000 72.906 53.450 47.018 -99.200 -91.000 TRP 54 1.040 87.156 62.792 59.389 -99.200 -91.000 TRP6 54 1.020 87.440 61.583 61.403 -99.200 -91.000 HIS 68 0.900 102.067 55.412 70.889 -99.200 -91.000 PHE 73 1.000 94.741 61.128 81.343 -99.200 -91.000 HIS 84 0.900 82.081 61.827 82.141 -99.200 -91.000 TYR 88 0.840 76.007 68.726 72.331 -99.200 -91.000 PHE 112 1.000 82.397 51.487 89.043 -99.200 -91.000 TYR 125 0.840 99.177 58.022 78.659 -99.200 -91.000 PHE 137 1.000 86.093 53.710 92.355 -99.200 -91.000 TYR 140 0.840 85.961 54.490 101.644 -99.200 -91.000 HIS 144 0.900 88.517 41.615 86.631 -99.200 -91.000 PHE 149 1.000 97.368 40.623 89.483 -99.200 -91.000 TYR 152 0.840 95.931 35.988 88.343 -99.200 -91.000 TYR 172 0.840 92.852 43.457 79.097 -99.200 -91.000 TYR 181 0.840 75.129 48.078 71.998 -99.200 -91.000 TYR 187 0.840 61.122 45.255 70.489 -99.200 -91.000 TYR 191 0.840 57.934 45.716 74.272 -99.200 -91.000 PHE 200 1.000 63.454 40.822 90.390 -99.200 -91.000 HIS 227 0.900 63.647 47.818 85.895 -99.200 -91.000 TYR 240 0.840 74.531 63.915 74.755 -99.200 -91.000 TYR 242 0.840 68.092 63.575 70.646 -99.200 -91.000 TRP 257 1.040 65.045 55.986 70.329 -99.200 -91.000 TRP6 257 1.020 65.138 58.333 70.007 -99.200 -91.000 TYR 259 0.840 76.732 57.168 69.502 -99.200 -91.000 PHE 260 1.000 71.226 59.341 72.804 -99.200 -91.000 TYR 262 0.840 79.422 51.369 70.850 -99.200 -91.000 PHE 276 1.000 76.883 50.673 66.302 -99.200 -91.000 PHE 282 1.000 67.200 47.787 63.931 -99.200 -91.000 TYR 286 0.840 63.470 51.888 62.401 -99.200 -91.000 HIS 307 0.900 76.615 64.409 61.026 -99.200 -91.000 PHE 317 1.000 86.524 52.368 76.186 -99.200 -91.000 TYR 323 0.840 94.542 47.621 76.340 -99.200 -91.000 PHE 327 1.000 94.704 43.692 74.185 -99.200 -91.000 TRP 333 1.040 89.450 44.509 68.010 -99.200 -91.000 TRP6 333 1.020 91.159 45.081 69.539 -99.200 -91.000 PHE 354 1.000 76.342 48.500 47.559 -99.200 -91.000 PHE 356 1.000 76.846 51.411 58.919 -99.200 -91.000 TYR 361 0.840 85.382 55.139 48.384 -99.200 -91.000 TRP 375 1.040 83.114 36.344 50.005 -99.200 -91.000 TRP6 375 1.020 83.525 38.326 48.779 -99.200 -91.000 PHE 383 1.000 78.439 44.291 50.075 -99.200 -91.000 PHE 386 1.000 81.336 50.576 47.038 -99.200 -91.000 TYR 399 0.840 86.578 41.532 52.326 -99.200 -91.000 PHE 409 1.000 77.214 31.163 65.607 -99.200 -91.000 TYR 414 0.840 77.068 35.175 61.690 -99.200 -91.000 PHE 431 1.000 82.361 34.117 81.416 -99.200 -91.000 PHE 432 1.000 90.113 39.026 75.150 -99.200 -91.000 TYR 444 0.840 108.422 27.446 79.862 -99.200 -91.000 TYR 472 0.840 106.768 14.816 65.099 -99.200 -91.000 HIS 481 0.900 103.738 15.751 81.424 -99.200 -91.000 PHE 482 1.000 106.839 20.967 79.989 -99.200 -91.000 TRP 485 1.040 102.166 23.735 83.707 -99.200 -91.000 TRP6 485 1.020 103.109 25.505 82.450 -99.200 -91.000 TYR 490 0.840 94.516 30.665 78.073 -99.200 -91.000 HIS 498 0.900 86.180 35.838 81.806 -99.200 -91.000 TYR 499 0.840 83.777 33.978 92.136 -99.200 -91.000 HIS 501 0.900 85.144 42.110 83.798 -99.200 -91.000 TYR 504 0.840 84.942 42.411 93.505 -99.200 -91.000 TYR 506 0.840 76.005 41.434 85.027 -99.200 -91.000 HIS 514 0.900 73.745 40.488 75.699 -99.200 -91.000 TYR 541 0.840 108.923 16.545 57.152 -99.200 -91.000 PHE 557 1.000 116.767 24.808 69.990 -99.200 -91.000 TYR 563 0.840 112.299 24.485 58.810 -99.200 -91.000 PHE 566 1.000 100.327 27.542 58.473 -99.200 -91.000 PHE 584 1.000 95.743 25.227 74.557 -99.200 -91.000 HIS 592 0.900 84.872 19.874 86.438 -99.200 -91.000 TYR 594 0.840 82.128 32.463 86.989 -99.200 -91.000 TYR 612 0.840 102.350 35.455 74.916 -99.200 -91.000 PHE 629 1.000 106.081 33.945 69.343 -99.200 -91.000 HIS 637 0.900 106.752 38.786 60.958 -99.200 -91.000 PHE 656 1.000 84.496 28.765 62.927 -99.200 -91.000 TYR 658 0.840 88.929 19.477 66.232 -99.200 -91.000 TYR 665 0.840 96.480 34.789 55.598 -99.200 -91.000 PHE 667 1.000 96.360 38.107 50.396 -99.200 -91.000 TYR 692 0.840 90.873 32.550 53.498 -99.200 -91.000 PHE 693 1.000 86.387 34.543 53.328 -99.200 -91.000 HIS 694 0.900 84.016 25.936 47.229 -99.200 -91.000 HIS 695 0.900 81.108 25.214 54.558 -99.200 -91.000 HIS 704 0.900 90.318 37.929 59.882 -99.200 -91.000 TYR 725 0.840 102.089 58.305 53.180 -99.200 -91.000 TYR 735 0.840 94.004 45.782 65.900 -99.200 -91.000 PHE 739 1.000 103.170 52.479 59.035 -99.200 -91.000 PHE 755 1.000 104.470 44.568 52.908 -99.200 -91.000